(4aS,8aS)-2-(1-methyl-1H-indole-4-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 224971
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H24N2O2/c1-20-11-8-15-16(6-4-7-17(15)20)18(22)21-12-10-19(23)9-3-2-5-14(19)13-21/h4,6-8,11,14,23H,2-3,5,9-10,12-13H2,1H3/t14-,19-/m0/s1
• InChIKey: URWJCGCNIGCCJV-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1-methyl-1H-indole-4-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-methylindole-4-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164280881
• PubChem CID: 52905526

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1749995
• LogD (pH = 7.4): 2.1750011
• Log P: 2.1750014
• Molar Refractivity: 91.0147 cm^3
• Polarizability: 35.87082 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds